The Si-rich SiC(111) surface was studied within the ab initio density-functional theory using the local-density approximation, norm-conserving, non-local, fully separable pseudopotentials, and a Car-Parrinello-like approach to optimize the total energy with respect to the electronic and ionic degrees of freedom. The polar surface was simulated by symmetrized repeated slabs. Local minima were found in the total energy for the relaxed 1 x 1 surface and a 2 x 2 vacancy-buckling structure.

Vacancy-Induced 2 x 2 Reconstruction of the Si-Terminated 3C SiC(111) Surface - ab initio Calculations of the Atomic and Electronic Structure. B.Wenzien, P.Käckell, F.Bechstedt: Surface Science, 1995, 331-333[2], 1105-9